CID 302763

2-{[(2,4-dichlorophenyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C9H8Cl2O2S
SMILES
C1=CC(=C(C=C1Cl)Cl)CSCC(=O)O
InChI
InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(8(11)3-7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
GWTAKOPAASARET-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

249.9622 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.96948 144.9
[M+Na]+ 272.95142 154.6
[M-H]- 248.95492 147.5
[M+NH4]+ 267.99602 163.7
[M+K]+ 288.92536 148.6
[M+H-H2O]+ 232.95946 141.9
[M+HCOO]- 294.96040 152.9
[M+CH3COO]- 308.97605 187.3
[M+Na-2H]- 270.93687 146.1
[M]+ 249.96165 150.3
[M]- 249.96275 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe